3-Methyl-3-butenal

Base Information

• Chemical Name: 3-Methyl-3-butenal
• CAS No.: 1118-59-8
• Molecular Formula: C5H8O
• Molecular Weight: 84.1179
• European Community (EC) Number: 631-205-9
• DSSTox Substance ID: DTXSID40469556
• Nikkaji Number: J928.665I
• Wikidata: Q75166887
• Mol file: 1118-59-8.mol

Synonyms:3-METHYL-3-BUTENAL;3-methylbut-3-enal;3-Butenal, 3-methyl-;1118-59-8;3-methyl-3-buten-1-al;3-methyl-but-3-en-1-al;DTXSID40469556;VEEFADFWCHSFIU-UHFFFAOYSA-N;AKOS017729208;FT-0774961;EN300-1859203

Chemical Property of 3-Methyl-3-butenal

Chemical Property:

• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 84.057514874
• Heavy Atom Count: 6
• Complexity: 64.3

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=C)CC=O
• Use Description: 3-Methyl-3-butenal is a chemical compound with potential applications in various fields. In the fragrance and flavor industry, it serves as an aroma compound, imparting a pungent and fruity odor or flavor to various products such as perfumes, food, and beverages. Its unique scent profile makes it valuable in creating distinctive scents and tastes. Additionally, in the field of organic chemistry, it can be used as a starting material for the synthesis of complex organic molecules, aiding researchers in the development of new materials, catalysts, and specialty chemicals. While specific uses may vary depending on the industry's requirements, its primary significance likely lies in fragrance and flavor development and organic synthesis, offering versatility in enhancing sensory experiences and advancing material development in these diverse fields.

Technology Process of 3-Methyl-3-butenal

There total 2 articles about 3-Methyl-3-butenal which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2-methyl-1-buten-4-ol (763-32-6) → 3,3-dimethyl acrylaldehyde (107-86-8) + 3-methylbut-3-en-1-al (1118-59-8)

Guidance literature:

With oxygen; ethylenediamine-complexed silver oxalate solution on steatite calcined in air; Product distribution / selectivity;

Reference yield:

isoprene (78-79-5,9003-31-0) → 2-methyl-3,4-epoxy-1-butene (7437-61-8) + 2-methyl-3-butenal (14690-12-1) + 3-methylbut-3-en-1-al (1118-59-8) + nitrogen(II) oxide (10102-43-9) + isoprene epoxide (1838-94-4)

Guidance literature:

With Nitrogen dioxide; In solid matrix; Mechanism; Rate constant; Irradiation; Ar matrix;

DOI:10.1021/j100129a020

Reference yield: 80.0%

3-methylbut-3-en-1-al (1118-59-8) + C30H49NO6Si (1194195-27-1) → C35H57NO7Si (1194195-38-4)

Guidance literature:

C₃₀H₄₉NO₆Si; With titanium tetrachloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at -78 ℃;

3-methylbut-3-en-1-al; With N-ethyl-N,N-diisopropylamine; In dichloromethane; at -78 ℃;

DOI:10.1002/chem.200900776

upstream raw materials:

isoprene

2-methyl-1-buten-4-ol

Downstream raw materials:

5-methylhexa-2,5-dienoic acid 1,1,2,2-tetramethylpropyl ester

(2R,3S)-3-(4-Methoxy-benzyloxy)-5-methyl-1-triisopropylsilanyloxy-hex-5-en-2-ol

[(2R,3S)-2-Allyloxy-3-(4-methoxy-benzyloxy)-5-methyl-hex-5-enyloxy]-triisopropyl-silane

[(1R,2S)-2-(4-Methoxy-benzyloxy)-4-methyl-1-triisopropylsilanyloxymethyl-pent-4-enyloxy]-acetic acid

Refernces

• 1、 Tanaka, Nobuaki,Kajii, Yoshizumi,Shibuya, Kazuhiko,Nakata, Munetaka. "Visible Light Induced Reactions of NO2 with Conjugated Dienes in a Low-Temperature Ar Matrix". . p. 7048 - 7053. Retrieved 2007/10/02.